1-[1-(2-methylpropyl)pyrazol-4-yl]-3-sulfanylpropane-1,2-diol

C10H18N2O2S — CID 170821000

IUPAC1-[1-(2-methylpropyl)pyrazol-4-yl]-3-sulfanylpropane-1,2-diol
SMILESCC(C)Cn1cc(C(O)C(O)CS)cn1
InChIInChI=1S/C10H18N2O2S/c1-7(2)4-12-5-8(3-11-12)10(14)9(13)6-15/h3,5,7,9-10,13-15H,4,6H2,1-2H3
InChIKeyJOHFGCBSMAMVKN-UHFFFAOYSA-N
MW230.33 g/mol
LogP0.86
Rot. Bonds5

About 1-[1-(2-methylpropyl)pyrazol-4-yl]-3-sulfanylpropane-1,2-diol

1-[1-(2-methylpropyl)pyrazol-4-yl]-3-sulfanylpropane-1,2-diol (PubChem CID 170821000) has the molecular formula C10H18N2O2S and a molecular weight of 230.33 g/mol. Its IUPAC name is 1-[1-(2-methylpropyl)pyrazol-4-yl]-3-sulfanylpropane-1,2-diol.

Molecular Properties

Compound Name1-[1-(2-methylpropyl)pyrazol-4-yl]-3-sulfanylpropane-1,2-diol
PubChem CID170821000
Molecular FormulaC10H18N2O2S
Molecular Weight230.33 g/mol
Exact Mass230.11
IUPAC Name1-[1-(2-methylpropyl)pyrazol-4-yl]-3-sulfanylpropane-1,2-diol
SMILESCC(C)Cn1cc(C(O)C(O)CS)cn1
InChIInChI=1S/C10H18N2O2S/c1-7(2)4-12-5-8(3-11-12)10(14)9(13)6-15/h3,5,7,9-10,13-15H,4,6H2,1-2H3
InChIKeyJOHFGCBSMAMVKN-UHFFFAOYSA-N
XLogP0.86
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.33
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-amino-1-[1-(2-methylpropyl)pyrazol-4-yl]ethanol
CID 82407041
1-[1-(2-methylpropyl)pyrazol-4-yl]ethanamine
CID 62729328
[1-(2-methylpropyl)pyrazol-4-yl]methanol
CID 62729998
1-(1-ethylpyrazol-4-yl)propane-1,2-diol
CID 103452757
1-[1-(2-methylpropyl)pyrazol-4-yl]propan-1-one
CID 62728545
2-fluoro-1-[1-(2-methylpropyl)pyrazol-4-yl]ethanone
CID 122192591
4-(1-ethylpyrazol-4-yl)-4-hydroxy-3-methylbutanoic acid
CID 103570340
(2R)-1,1,1-trifluoro-3-(4-propan-2-ylpyrazol-1-yl)propan-2-ol
CID 118259045
1-(2-methoxypyrimidin-5-yl)-3-sulfanylpropane-1,2-diol
CID 170819564
1-(4-aminopyrazol-1-yl)-3-methylbutan-2-ol
CID 83529434
2-ethyl-1-(1-ethylpyrazol-4-yl)butan-1-ol
CID 63894691
(2S)-2-[4-(1,2-dihydroxy-4-sulfanylbutyl)pyrazol-1-yl]propanoic acid
CID 171874468

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-methylpropyl)pyrazol-4-yl]-3-sulfanylpropane-1,2-diol?
The IUPAC name of 1-[1-(2-methylpropyl)pyrazol-4-yl]-3-sulfanylpropane-1,2-diol (CID 170821000) is 1-[1-(2-methylpropyl)pyrazol-4-yl]-3-sulfanylpropane-1,2-diol.
What is the SMILES notation for 1-[1-(2-methylpropyl)pyrazol-4-yl]-3-sulfanylpropane-1,2-diol?
The canonical SMILES for 1-[1-(2-methylpropyl)pyrazol-4-yl]-3-sulfanylpropane-1,2-diol is CC(C)Cn1cc(C(O)C(O)CS)cn1.
What is the InChIKey of 1-[1-(2-methylpropyl)pyrazol-4-yl]-3-sulfanylpropane-1,2-diol?
The InChIKey is JOHFGCBSMAMVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O2S/c1-7(2)4-12-5-8(3-11-12)10(14)9(13)6-15/h3,5,7,9-10,13-15H,4,6H2,1-2H3.
What are the key properties of 1-[1-(2-methylpropyl)pyrazol-4-yl]-3-sulfanylpropane-1,2-diol?
1-[1-(2-methylpropyl)pyrazol-4-yl]-3-sulfanylpropane-1,2-diol has a molecular weight of 230.33 g/mol, XLogP of 0.86, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-methylpropyl)pyrazol-4-yl]-3-sulfanylpropane-1,2-diol is sourced from PubChem (CID 170821000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).